Cyhalothrin_gamma_CONF141_gas

Title:	Cyhalothrin_gamma_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456114
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_gamma_CONF141_gas
Cl	-3.992444	3.930894	-2.235114
F	-1.905282	5.847233	-3.262015
F	-2.218190	4.239637	-4.651742
F	-0.369988	4.367201	-3.557125
O	-0.306859	-1.105823	-0.568469
O	0.572942	0.832884	-1.240876
O	2.823812	-2.742579	3.359818
N	0.177380	-4.266444	-1.437965
C	-1.450534	2.012382	0.849504
C	-2.130805	2.117811	-0.486268
C	-1.514256	0.794919	-0.048522
C	-0.149933	2.730430	1.112997
C	-2.352780	1.967791	2.060317
C	-1.576060	2.919789	-1.580920
C	-0.309214	0.232359	-0.688842
C	-2.285521	3.720016	-2.368202
C	0.858077	-1.775489	-1.040737
C	-1.687679	4.546954	-3.467478
C	1.991287	-1.684916	-0.047935
C	0.456129	-3.166863	-1.259049
C	1.848748	-2.282886	1.198803
C	3.145348	-0.989774	-0.371642
C	2.887846	-2.206781	2.114604
C	4.171235	-0.906846	0.558841
C	4.052183	-1.515959	1.794370
C	2.073789	-3.858005	3.613069
C	2.056394	-4.952865	2.758121
C	1.366182	-3.882612	4.805590
C	1.307926	-6.068126	3.100728
C	0.634472	-5.011116	5.142449
C	0.595208	-6.104319	4.290376
H	-3.213628	2.104967	-0.448260
H	-2.233755	0.040886	0.247554
H	-0.358187	3.761091	1.403419
H	0.379005	2.254658	1.939979
H	0.527784	2.754968	0.265376
H	-2.589968	2.978243	2.396271
H	-3.294342	1.458278	1.853574
H	-1.865790	1.445924	2.885439
H	-0.512629	2.865951	-1.765046
H	1.174715	-1.363461	-2.003947
H	0.937850	-2.814904	1.446153
H	3.240540	-0.508853	-1.335632
H	5.076005	-0.366281	0.316142
H	4.853386	-1.462599	2.519593
H	2.616538	-4.941662	1.832093
H	1.398074	-3.023882	5.463237
H	1.288432	-6.916296	2.429642
H	0.086459	-5.029750	6.075137
H	0.016075	-6.979324	4.551806

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.725041
F2	C18	1.334276
F3	C18	1.333554
F4	C18	1.332913
O5	C15	1.343587
O5	C17	1.424277
O6	C15	1.201487
O7	C23	1.357106
O7	C26	1.367789
N8	C20	1.148386
C9	C10	1.502721
C9	C13	1.510664
C9	C11	1.514175
C9	C12	1.508835
C10	C14	1.466006
C10	C11	1.523745
C10	H32	1.083566
C11	C15	1.476011
C11	H33	1.083469
C12	H34	1.090861
C12	H35	1.090887
C12	H36	1.085525
C13	H39	1.091023
C13	H38	1.090360
C13	H37	1.090934
C14	H40	1.080595
C14	C16	1.327973
C16	C18	1.499883
C17	C20	1.464631
C17	C19	1.509312
C17	H41	1.094441
C19	C22	1.385592
C19	C21	1.390051
C21	C23	1.387158
C21	H42	1.083495
C22	H43	1.081491
C22	C24	1.387487
C23	C25	1.391210
C24	H44	1.081537
C24	C25	1.382651
C25	H45	1.081999
C26	C28	1.386874
C26	C27	1.389229
C27	H46	1.082319
C27	C29	1.386142
C28	H47	1.082097
C28	C30	1.386505
C29	H48	1.081725
C29	C31	1.387278
C30	C31	1.386601
C30	H49	1.081930
C31	H50	1.081376

Total SCF energy

	Value	Units
Total Energy	-1928.16495295	Eh
Nuclear Repulsion	3099.55875712	Eh
Electronic Energy	-5027.72371007	Eh
One Electron Energy	-8806.02232824	Eh
Two Electron Energy	3778.29861817	Eh
Potential Energy	-3849.84425792	Eh
Kinetic Energy	1921.67930497	Eh
Virial Ratio	2.00337499
Dispersion correction	-0.024752631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.61142	-16.32151	0.28991
y	-31.97970	32.07828	0.09858
z	41.77894	-40.09258	1.68636
μ [Debye]			4.35649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16495295	Eh
Final Single Point Energy	-1928.18970558
Nuclear Repulsion	3099.55875712	Eh
Dispersion correction	-0.024752631	Eh

Report data

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